8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate

C19H25F2NO8S — CID 91062500

IUPAC8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OCCCCCCCCO)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C19H25F2NO8S/c20-19(21,18(26)29-10-6-4-2-1-3-5-9-23)31(27,28)30-22-16(24)14-12-7-8-13(11-12)15(14)17(22)25/h7-8,12-13,23-25H,1-6,9-11H2
InChIKeyFHSYIHLSKCWPRS-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.27
Rot. Bonds12

About 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate

8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (PubChem CID 91062500) has the molecular formula C19H25F2NO8S and a molecular weight of 465.47 g/mol. Its IUPAC name is 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
PubChem CID91062500
Molecular FormulaC19H25F2NO8S
Molecular Weight465.47 g/mol
Exact Mass465.13
IUPAC Name8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OCCCCCCCCO)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C19H25F2NO8S/c20-19(21,18(26)29-10-6-4-2-1-3-5-9-23)31(27,28)30-22-16(24)14-12-7-8-13(11-12)15(14)17(22)25/h7-8,12-13,23-25H,1-6,9-11H2
InChIKeyFHSYIHLSKCWPRS-UHFFFAOYSA-N
XLogP2.27
TPSA135.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
The IUPAC name of 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (CID 91062500) is 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate.
What is the SMILES notation for 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
The canonical SMILES for 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate is O=C(OCCCCCCCCO)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
The InChIKey is FHSYIHLSKCWPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO8S/c20-19(21,18(26)29-10-6-4-2-1-3-5-9-23)31(27,28)30-22-16(24)14-12-7-8-13(11-12)15(14)17(22)25/h7-8,12-13,23-25H,1-6,9-11H2.
What are the key properties of 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate has a molecular weight of 465.47 g/mol, XLogP of 2.27, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate is sourced from PubChem (CID 91062500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).